GENERAL INFO

Title: 000185308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1472.81066470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6171 2.1991 0.4995 2.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1331 -92.8137 -94.8599 -6.7323 -2.1414 7.7937

JOB |

Energies

Energy Value Units
SCF Done: -1472.81065831 Eh
Zero-point correction 0.164749 Eh
Thermal correction to Energy 0.178271 Eh
Thermal correction to Enthalpy 0.179216 Eh
Thermal correction to Gibbs Free Energy 0.122712 Eh
Sum of electronic and zero-point Energies -1472.645910 Eh
Sum of electronic and thermal Energies -1472.632387 Eh
Sum of electronic and thermal Enthalpies -1472.631443 Eh
Sum of electronic and thermal Free Energies -1472.687947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7302 -2.0228 -0.7851 2.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9399 -95.6484 -92.4541 7.7632 4.3560 7.3502

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